3hb5

X-ray diffraction
2Å resolution

Binary and ternary crystal structures of a novel inhibitor of 17 beta-HSD type 1: a lead compound for breast cancer therapy

Released:

Function and Biology Details

Reactions catalysed:
Testosterone + NAD(P)(+) = androst-4-ene-3,17-dione + NAD(P)H
17-beta-estradiol + NAD(P)(+) = estrone + NAD(P)H
Biochemical function:
Biological process:
Cellular component:

Structure analysis Details

Assembly composition:
homo dimer (preferred)
PDBe Complex ID:
PDB-CPX-146840 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
17-beta-hydroxysteroid dehydrogenase type 1 Chain: X
Molecule details ›
Chain: X
Length: 327 amino acids
Theoretical weight: 34.89 KDa
Source organism: Homo sapiens
UniProt:
  • Canonical: P14061 (Residues: 2-328; Coverage: 100%)
Gene names: E17KSR, EDH17B1, EDH17B2, EDHB17, HSD17B1, SDR28C1
Sequence domains: short chain dehydrogenase
Structure domains: NAD(P)-binding Rossmann-like Domain

Ligands and Environments


Cofactor: Ligand NAP 1 x NAP
1 bound ligand:
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: RIGAKU RU200
Spacegroup: C2
Unit cell:
a: 123.2Å b: 44Å c: 60.8Å
α: 90° β: 100.3° γ: 90°
R-values:
R R work R free
0.204 0.202 0.248